srDFT_G2/Manuscript/G2-srDFT.tex

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\begin{document}
\title{G2 Atomization Energies With Chemical Accuracy}
\author{Bath\'elemy Pradines}
\affiliation{\LCPQ}
\author{Anthony Scemama}
\affiliation{\LCPQ}
\author{Julien Toulouse}
\affiliation{\LCT}
\author{Pierre-Fran\c{c}ois Loos}
\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\author{Emmanuel Giner}
\affiliation{\LCT}
\begin{abstract}
\end{abstract}
\maketitle
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\section{Introduction}
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%%%%%%%%%%%%%%%%%%%%%%%%
\section{Theory}
%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{The DFT basis-set correction in a nutshell}
The basis-set correction investigated here proposes to use the RSDFT formalism to capture a part of the short-range correlation effects missing in a finite one-electron basis-set.
In a nutshell, this formalism relies on 1) the definition of a complementary density functional aiming at describing the correlation effects absent in a finite basis-set, 2) the definition of an \textit{effective non divergent interaction} as the real-space representation of the coulomb operator projected in a finite basis-set,
3) the fit of such an effective interaction with a long-range interaction through the definition of a \textit{range-separation parameter varying in space}, 4) the use of a correlation functional from RSDFT with a \textit{multi-determinant} reference evaluated with the range-separation parameter varying in space.
More details can be found in \cite{GinPraFerAssSavTou-JCP-18}.
\subsubsection{Definition of basis-set dependent complementary functional}
The
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%%%%%%%%%%%%%%%%%%%%%%%%
\section{Results}
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\subsection{The case of C$_2$ and the comparison with the F$_{12}$ methods.}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{table*}
\caption{Dissociation energy ($D_e$) in kcal/mol of the C$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.}
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\begin{ruledtabular}
\begin{tabular}{lccccccc}
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%\hline
& FCIQMC & CIPSI & FCIQMC+F$_{12}$ & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\
\hline
V2Z & 130.0 & 132.0 & 142.3 & 141.9 & 142.9 & 142.7 & 145.6 \\
V3Z & 139.9 & 140.3 & 145.3 & 142.8 & 145.5 & 142.7 & 146.7 \\
V4Z & - & 143.6 & - & 145.8 & 146.2 & 145.3 & 147.0 \\
V5Z & - & 144.3 & - & 145.1 & 146.1 & 144.9 & 146.5 \\
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%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{ 146.9} \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}
\end{table*}
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%
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\bibliography{G2-srDFT}
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\end{document}